N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide

C12H28N2O3S — CID 55175847

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(CC)C(CC)(CC)CN
InChIInChI=1S/C12H28N2O3S/c1-5-12(6-2,11-13)14(7-3)18(15,16)10-9-17-8-4/h5-11,13H2,1-4H3
InChIKeyDOUUYJPQXALEQC-UHFFFAOYSA-N
MW280.43 g/mol
LogP1.19
Rot. Bonds10

About N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide (PubChem CID 55175847) has the molecular formula C12H28N2O3S and a molecular weight of 280.43 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide
PubChem CID55175847
Molecular FormulaC12H28N2O3S
Molecular Weight280.43 g/mol
Exact Mass280.18
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(CC)C(CC)(CC)CN
InChIInChI=1S/C12H28N2O3S/c1-5-12(6-2,11-13)14(7-3)18(15,16)10-9-17-8-4/h5-11,13H2,1-4H3
InChIKeyDOUUYJPQXALEQC-UHFFFAOYSA-N
XLogP1.19
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-methylbutan-2-yl)-N-methyloxane-4-sulfonamide
CID 55031389
N-[3-(aminomethyl)pentan-3-yl]-N-ethyloxane-4-sulfonamide
CID 55031390
N-[1-(aminomethyl)cyclohexyl]-N-ethyl-3-methoxypropane-1-sulfonamide
CID 55172685
N-[1-(aminomethyl)cyclopentyl]-3-methoxy-N-methylpropane-1-sulfonamide
CID 55172877
N-(1-amino-2-methylbutan-2-yl)-N-ethyl-3-methoxypropane-1-sulfonamide
CID 55172878
N-[3-(aminomethyl)pentan-3-yl]-3-methoxy-N-propylpropane-1-sulfonamide
CID 55172879
N-[3-(aminomethyl)pentan-3-yl]-N-methyl-1-(oxolan-2-yl)methanesulfonamide
CID 55175079
N-[1-(aminomethyl)cyclohexyl]-2-ethoxy-N-methylethanesulfonamide
CID 55175653
N-[1-(aminomethyl)cycloheptyl]-2-ethoxy-N-methylethanesulfonamide
CID 55175654
N-(1-amino-2-methylpropan-2-yl)-2-ethoxy-N-propylethanesulfonamide
CID 55175655
N-[3-(aminomethyl)pentan-3-yl]-2-methoxyethanesulfonamide
CID 61608687
N-[1-(aminomethyl)cycloheptyl]-N-ethyl-2-methoxyethanesulfonamide
CID 62007429

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide (CID 55175847) is N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide is CCOCCS(=O)(=O)N(CC)C(CC)(CC)CN.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide?
The InChIKey is DOUUYJPQXALEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2O3S/c1-5-12(6-2,11-13)14(7-3)18(15,16)10-9-17-8-4/h5-11,13H2,1-4H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide has a molecular weight of 280.43 g/mol, XLogP of 1.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-ethoxy-N-ethylethanesulfonamide is sourced from PubChem (CID 55175847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).